1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea

C20H17ClN2OS2 — CID 19677668

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H17ClN2OS2/c1-24-18-12-11-14(21)13-17(18)23-20(25)22-16-9-5-6-10-19(16)26-15-7-3-2-4-8-15/h2-13H,1H3,(H2,22,23,25)
InChIKeyLVZFDXRCCFPOKG-UHFFFAOYSA-N
MW400.96 g/mol
LogP6.31
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea (PubChem CID 19677668) has the molecular formula C20H17ClN2OS2 and a molecular weight of 400.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
PubChem CID19677668
Molecular FormulaC20H17ClN2OS2
Molecular Weight400.96 g/mol
Exact Mass400.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H17ClN2OS2/c1-24-18-12-11-14(21)13-17(18)23-20(25)22-16-9-5-6-10-19(16)26-15-7-3-2-4-8-15/h2-13H,1H3,(H2,22,23,25)
InChIKeyLVZFDXRCCFPOKG-UHFFFAOYSA-N
XLogP6.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.96
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
CID 19677683
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
CID 19677466
1-(5-chloro-2-methoxyphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924090
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
N-(3-chloro-4-methoxyphenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108501172
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
1-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea (CID 19677668) is 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea is COc1ccc(Cl)cc1NC(=S)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea?
The InChIKey is LVZFDXRCCFPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS2/c1-24-18-12-11-14(21)13-17(18)23-20(25)22-16-9-5-6-10-19(16)26-15-7-3-2-4-8-15/h2-13H,1H3,(H2,22,23,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea has a molecular weight of 400.96 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea is sourced from PubChem (CID 19677668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).